element(s): ['H', 'O'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5377', '1.0609542', '0.39584858', '0.98730823', '0.33930339', '0.19686944', '0.11559022', '0.15477442', '0.28634219', '0.29944526', '0.36090424', '0.1075694', '0.1124648', '0.30762733', '0.2743784'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.98730823 0.33930339 0.19686944] [0.11559022 0.15477442 0.28634219] [0.29944526 0.36090424 0.1075694 ] [0.39584858 0.39584858 0. ] [0.1124648 0.30762733 0.2743784 ]] spacegroup = 92 cell = [[6.5377, 0, 0], [0, 6.5377, 0], [0, 0, 6.9362]] ========================================= Step Time Energy fmax BFGS: 0 17:19:37 -119.713767 5.465329 BFGS: 1 17:19:38 -121.661927 2.060705 BFGS: 2 17:19:39 -122.303295 1.066732 BFGS: 3 17:19:39 -122.472816 0.944329 BFGS: 4 17:19:40 -122.813281 0.718105 BFGS: 5 17:19:41 -123.074473 0.521780 BFGS: 6 17:19:41 -123.262264 0.463969 BFGS: 7 17:19:42 -123.388764 0.507728 BFGS: 8 17:19:42 -123.479577 0.560952 BFGS: 9 17:19:43 -123.577539 0.591919 BFGS: 10 17:19:43 -123.699086 0.693389 BFGS: 11 17:19:44 -123.812986 0.919624 BFGS: 12 17:19:44 -123.891707 1.007868 BFGS: 13 17:19:45 -123.962588 0.844647 BFGS: 14 17:19:46 -124.054411 0.932722 BFGS: 15 17:19:46 -124.144474 0.976717 BFGS: 16 17:19:47 -124.239367 0.971312 BFGS: 17 17:19:47 -124.333639 0.981774 BFGS: 18 17:19:48 -124.427793 1.032498 BFGS: 19 17:19:48 -124.519683 1.048558 BFGS: 20 17:19:49 -124.610686 1.043842 BFGS: 21 17:19:50 -124.695992 1.022472 BFGS: 22 17:19:51 -124.780774 0.994132 BFGS: 23 17:19:51 -124.858105 0.947374 BFGS: 24 17:19:52 -124.934650 0.906366 BFGS: 25 17:19:53 -125.009750 0.835305 BFGS: 26 17:19:53 -125.076384 0.750491 BFGS: 27 17:19:53 -125.136972 0.668229 BFGS: 28 17:19:54 -125.189216 0.568518 BFGS: 29 17:19:54 -125.234173 0.457117 BFGS: 30 17:19:55 -125.270618 0.330161 BFGS: 31 17:19:55 -125.300937 0.306152 BFGS: 32 17:19:56 -125.331476 0.366546 BFGS: 33 17:19:56 -125.370998 0.478987 BFGS: 34 17:19:57 -125.420470 0.564400 BFGS: 35 17:19:57 -125.478952 0.624896 BFGS: 36 17:19:57 -125.538830 0.669179 BFGS: 37 17:19:58 -125.606750 0.690325 BFGS: 38 17:19:59 -125.667549 0.707317 BFGS: 39 17:19:59 -125.737465 0.715756 BFGS: 40 17:20:00 -125.796140 0.680665 BFGS: 41 17:20:01 -125.862220 0.618280 BFGS: 42 17:20:01 -125.921101 0.407291 BFGS: 43 17:20:02 -125.952811 0.370423 BFGS: 44 17:20:02 -125.991087 0.319774 BFGS: 45 17:20:03 -126.009778 0.338516 BFGS: 46 17:20:03 -126.036723 0.215099 BFGS: 47 17:20:04 -126.058744 0.201517 BFGS: 48 17:20:04 -126.079215 0.203253 BFGS: 49 17:20:04 -126.099547 0.207978 BFGS: 50 17:20:05 -126.119128 0.212844 BFGS: 51 17:20:05 -126.139384 0.218132 BFGS: 52 17:20:05 -126.158158 0.218229 BFGS: 53 17:20:06 -126.178739 0.229586 BFGS: 54 17:20:06 -126.196419 0.218440 BFGS: 55 17:20:06 -126.215988 0.226288 BFGS: 56 17:20:07 -126.233966 0.217461 BFGS: 57 17:20:07 -126.252683 0.232616 BFGS: 58 17:20:08 -126.270545 0.233800 BFGS: 59 17:20:08 -126.288695 0.248807 BFGS: 60 17:20:09 -126.305961 0.247697 BFGS: 61 17:20:09 -126.323426 0.263215 BFGS: 62 17:20:09 -126.339747 0.255116 BFGS: 63 17:20:10 -126.356250 0.275879 BFGS: 64 17:20:10 -126.371042 0.248910 BFGS: 65 17:20:10 -126.386397 0.284908 BFGS: 66 17:20:10 -126.399119 0.226018 BFGS: 67 17:20:11 -126.412720 0.266330 BFGS: 68 17:20:11 -126.423608 0.190968 BFGS: 69 17:20:12 -126.435386 0.200418 BFGS: 70 17:20:12 -126.445040 0.146952 BFGS: 71 17:20:12 -126.457574 0.200786 BFGS: 72 17:20:13 -126.467408 0.217721 BFGS: 73 17:20:13 -126.484046 0.237776 BFGS: 74 17:20:13 -126.501440 0.340982 BFGS: 75 17:20:14 -126.527238 0.194652 BFGS: 76 17:20:14 -126.545279 0.364318 BFGS: 77 17:20:15 -126.555143 0.086630 BFGS: 78 17:20:15 -126.560697 0.168263 BFGS: 79 17:20:15 -126.564325 0.190670 BFGS: 80 17:20:16 -126.567716 0.168047 BFGS: 81 17:20:16 -126.571474 0.143730 BFGS: 82 17:20:16 -126.575567 0.100666 BFGS: 83 17:20:17 -126.579435 0.066037 BFGS: 84 17:20:17 -126.582519 0.097675 BFGS: 85 17:20:18 -126.584462 0.141040 BFGS: 86 17:20:18 -126.587050 0.162419 BFGS: 87 17:20:18 -126.593321 0.279038 BFGS: 88 17:20:19 -126.600268 0.197418 BFGS: 89 17:20:19 -126.604491 0.490431 BFGS: 90 17:20:20 -126.615022 0.339102 BFGS: 91 17:20:21 -126.622335 0.183573 BFGS: 92 17:20:21 -126.628268 0.132027 BFGS: 93 17:20:22 -126.633248 0.205096 BFGS: 94 17:20:22 -126.638402 0.250926 BFGS: 95 17:20:23 -126.645222 0.217701 BFGS: 96 17:20:24 -126.653488 0.144422 BFGS: 97 17:20:24 -126.658521 0.126669 BFGS: 98 17:20:24 -126.660308 0.059535 BFGS: 99 17:20:24 -126.660468 0.193187 BFGS: 100 17:20:25 -126.661692 0.049971 BFGS: 101 17:20:25 -126.662033 0.039280 BFGS: 102 17:20:25 -126.663057 0.030228 BFGS: 103 17:20:26 -126.663235 0.031168 BFGS: 104 17:20:26 -126.664303 0.073746 BFGS: 105 17:20:27 -126.665771 0.130235 BFGS: 106 17:20:27 -126.668492 0.169138 BFGS: 107 17:20:27 -126.671426 0.156680 BFGS: 108 17:20:27 -126.673062 0.152066 BFGS: 109 17:20:27 -126.673227 0.104591 BFGS: 110 17:20:27 -126.674392 0.100903 BFGS: 111 17:20:28 -126.674807 0.081716 BFGS: 112 17:20:28 -126.675197 0.066019 BFGS: 113 17:20:29 -126.676068 0.042709 BFGS: 114 17:20:29 -126.677073 0.066200 BFGS: 115 17:20:29 -126.677748 0.198622 BFGS: 116 17:20:30 -126.679861 0.084643 BFGS: 117 17:20:30 -126.680928 0.054766 BFGS: 118 17:20:31 -126.681439 0.046962 BFGS: 119 17:20:31 -126.681574 0.028403 BFGS: 120 17:20:32 -126.681815 0.028330 BFGS: 121 17:20:32 -126.682525 0.060754 BFGS: 122 17:20:33 -126.683664 0.105326 BFGS: 123 17:20:33 -126.685142 0.115776 BFGS: 124 17:20:34 -126.686491 0.098757 BFGS: 125 17:20:35 -126.687512 0.092207 BFGS: 126 17:20:35 -126.688013 0.068173 BFGS: 127 17:20:36 -126.688238 0.120556 BFGS: 128 17:20:36 -126.688494 0.048369 BFGS: 129 17:20:36 -126.688808 0.043120 BFGS: 130 17:20:37 -126.689534 0.095634 BFGS: 131 17:20:37 -126.689888 0.038318 BFGS: 132 17:20:38 -126.690354 0.026985 BFGS: 133 17:20:38 -126.690624 0.018801 BFGS: 134 17:20:38 -126.690750 0.018515 BFGS: 135 17:20:39 -126.690870 0.068554 BFGS: 136 17:20:39 -126.690948 0.016397 BFGS: 137 17:20:40 -126.691141 0.046972 BFGS: 138 17:20:40 -126.691731 0.134420 BFGS: 139 17:20:41 -126.692393 0.180492 BFGS: 140 17:20:41 -126.693019 0.184163 BFGS: 141 17:20:41 -126.693572 0.166277 BFGS: 142 17:20:42 -126.694162 0.150320 BFGS: 143 17:20:42 -126.694781 0.144702 BFGS: 144 17:20:43 -126.695468 0.148806 BFGS: 145 17:20:44 -126.696113 0.147070 BFGS: 146 17:20:44 -126.696836 0.158394 BFGS: 147 17:20:45 -126.697471 0.153228 BFGS: 148 17:20:45 -126.698191 0.167590 BFGS: 149 17:20:46 -126.698836 0.162324 BFGS: 150 17:20:46 -126.699550 0.176565 BFGS: 151 17:20:47 -126.700214 0.172030 BFGS: 152 17:20:47 -126.700935 0.185300 BFGS: 153 17:20:48 -126.701631 0.182948 BFGS: 154 17:20:48 -126.702372 0.193570 BFGS: 155 17:20:49 -126.703118 0.194371 BFGS: 156 17:20:49 -126.703901 0.202164 BFGS: 157 17:20:49 -126.704721 0.205897 BFGS: 158 17:20:50 -126.705567 0.211243 BFGS: 159 17:20:50 -126.706493 0.217333 BFGS: 160 17:20:50 -126.707436 0.220874 BFGS: 161 17:20:51 -126.708501 0.226781 BFGS: 162 17:20:51 -126.709612 0.229313 BFGS: 163 17:20:52 -126.710881 0.230171 BFGS: 164 17:20:52 -126.712272 0.224805 BFGS: 165 17:20:52 -126.713838 0.206158 BFGS: 166 17:20:53 -126.715490 0.164712 BFGS: 167 17:20:53 -126.717047 0.091496 BFGS: 168 17:20:54 -126.718130 0.021620 BFGS: 169 17:20:54 -126.718619 0.080806 BFGS: 170 17:20:55 -126.718845 0.109316 BFGS: 171 17:20:55 -126.719050 0.103663 BFGS: 172 17:20:55 -126.719267 0.072106 BFGS: 173 17:20:56 -126.719497 0.036367 BFGS: 174 17:20:57 -126.719685 0.033790 BFGS: 175 17:20:57 -126.719900 0.028652 BFGS: 176 17:20:57 -126.720083 0.027673 BFGS: 177 17:20:58 -126.720288 0.031857 BFGS: 178 17:20:58 -126.720447 0.031645 BFGS: 179 17:20:58 -126.720619 0.030293 BFGS: 180 17:20:59 -126.720868 0.034489 BFGS: 181 17:20:59 -126.721182 0.032669 BFGS: 182 17:20:59 -126.721598 0.036943 BFGS: 183 17:21:00 -126.722153 0.028160 BFGS: 184 17:21:00 -126.722648 0.034199 BFGS: 185 17:21:00 -126.723036 0.026948 BFGS: 186 17:21:00 -126.723369 0.022205 BFGS: 187 17:21:00 -126.723601 0.007940 BFGS: 188 17:21:01 -126.723725 0.006396 BFGS: 189 17:21:01 -126.723783 0.008747 BFGS: 190 17:21:02 -126.723786 0.012833 BFGS: 191 17:21:02 -126.723787 0.012373 BFGS: 192 17:21:02 -126.723795 0.009323 BFGS: 193 17:21:03 -126.723809 0.007337 BFGS: 194 17:21:03 -126.723829 0.004196 BFGS: 195 17:21:04 -126.723839 0.001367 BFGS: 196 17:21:04 -126.723841 0.001352 BFGS: 197 17:21:04 -126.723841 0.001481 BFGS: 198 17:21:05 -126.723841 0.001625 BFGS: 199 17:21:05 -126.723841 0.002212 BFGS: 200 17:21:06 -126.723840 0.004726 BFGS: 201 17:21:06 -126.723842 0.008908 BFGS: 202 17:21:07 -126.723849 0.015670 BFGS: 203 17:21:07 -126.723873 0.026981 BFGS: 204 17:21:07 -126.723950 0.046627 BFGS: 205 17:21:08 -126.724067 0.061850 BFGS: 206 17:21:08 -126.724206 0.073170 BFGS: 207 17:21:08 -126.724358 0.082795 BFGS: 208 17:21:09 -126.724504 0.092653 BFGS: 209 17:21:09 -126.724650 0.102364 BFGS: 210 17:21:09 -126.724796 0.112016 BFGS: 211 17:21:10 -126.724943 0.121575 BFGS: 212 17:21:10 -126.725092 0.130986 BFGS: 213 17:21:10 -126.725246 0.140216 BFGS: 214 17:21:11 -126.725406 0.149227 BFGS: 215 17:21:11 -126.725573 0.157993 BFGS: 216 17:21:12 -126.725748 0.166490 BFGS: 217 17:21:12 -126.725934 0.174697 BFGS: 218 17:21:13 -126.726133 0.182596 BFGS: 219 17:21:13 -126.726345 0.190173 BFGS: 220 17:21:14 -126.726573 0.197415 BFGS: 221 17:21:14 -126.726818 0.204310 BFGS: 222 17:21:15 -126.727081 0.210847 BFGS: 223 17:21:15 -126.727364 0.217019 BFGS: 224 17:21:15 -126.727667 0.222817 BFGS: 225 17:21:15 -126.727993 0.228239 BFGS: 226 17:21:15 -126.728341 0.233279 BFGS: 227 17:21:16 -126.728713 0.237939 BFGS: 228 17:21:16 -126.729110 0.242216 BFGS: 229 17:21:17 -126.729531 0.246117 BFGS: 230 17:21:17 -126.729979 0.249634 BFGS: 231 17:21:17 -126.730452 0.252791 BFGS: 232 17:21:18 -126.730951 0.255564 BFGS: 233 17:21:18 -126.731477 0.258012 BFGS: 234 17:21:18 -126.732029 0.260048 BFGS: 235 17:21:19 -126.732608 0.261858 BFGS: 236 17:21:19 -126.733214 0.263113 BFGS: 237 17:21:20 -126.733845 0.264488 BFGS: 238 17:21:20 -126.734504 0.264645 BFGS: 239 17:21:21 -126.735185 0.266435 BFGS: 240 17:21:21 -126.735901 0.263461 BFGS: 241 17:21:21 -126.736607 0.275520 BFGS: 242 17:21:22 -126.737326 0.284955 BFGS: 243 17:21:22 -126.737991 0.296229 BFGS: 244 17:21:22 -126.738656 0.306148 BFGS: 245 17:21:22 -126.739296 0.302062 BFGS: 246 17:21:22 -126.739883 0.306466 BFGS: 247 17:21:22 -126.740470 0.309455 BFGS: 248 17:21:22 -126.741051 0.311254 BFGS: 249 17:21:22 -126.741625 0.311319 BFGS: 250 17:21:22 -126.742184 0.310037 BFGS: 251 17:21:23 -126.742730 0.306984 BFGS: 252 17:21:23 -126.743257 0.306335 BFGS: 253 17:21:23 -126.743757 0.301163 BFGS: 254 17:21:23 -126.744224 0.293636 BFGS: 255 17:21:23 -126.744657 0.284677 BFGS: 256 17:21:23 -126.745062 0.274968 BFGS: 257 17:21:23 -126.745449 0.265112 BFGS: 258 17:21:23 -126.745820 0.255444 BFGS: 259 17:21:23 -126.746179 0.246089 BFGS: 260 17:21:23 -126.746528 0.237067 BFGS: 261 17:21:23 -126.746871 0.228326 BFGS: 262 17:21:23 -126.747211 0.219778 BFGS: 263 17:21:23 -126.747553 0.211285 BFGS: 264 17:21:23 -126.747900 0.202773 BFGS: 265 17:21:23 -126.748256 0.193897 BFGS: 266 17:21:23 -126.748625 0.185524 BFGS: 267 17:21:23 -126.749002 0.174153 BFGS: 268 17:21:24 -126.749382 0.166697 BFGS: 269 17:21:24 -126.749815 0.158656 BFGS: 270 17:21:24 -126.750313 0.150611 BFGS: 271 17:21:24 -126.750881 0.142251 BFGS: 272 17:21:24 -126.751527 0.153070 BFGS: 273 17:21:25 -126.752263 0.173712 BFGS: 274 17:21:25 -126.753107 0.193577 BFGS: 275 17:21:25 -126.754082 0.211722 BFGS: 276 17:21:26 -126.755228 0.226833 BFGS: 277 17:21:26 -126.756599 0.237689 BFGS: 278 17:21:26 -126.758274 0.243913 BFGS: 279 17:21:27 -126.760298 0.247012 BFGS: 280 17:21:27 -126.762632 0.240258 BFGS: 281 17:21:27 -126.765315 0.260331 BFGS: 282 17:21:28 -126.768956 0.141519 BFGS: 283 17:21:28 -126.771191 0.246031 BFGS: 284 17:21:28 -126.774207 0.297424 BFGS: 285 17:21:29 -126.778059 0.327851 BFGS: 286 17:21:29 -126.782616 0.325798 BFGS: 287 17:21:29 -126.786790 0.335340 BFGS: 288 17:21:29 -126.791283 0.308537 BFGS: 289 17:21:30 -126.795076 0.321336 BFGS: 290 17:21:30 -126.799501 0.283360 BFGS: 291 17:21:31 -126.802900 0.313546 BFGS: 292 17:21:31 -126.807495 0.231551 BFGS: 293 17:21:31 -126.810953 0.265264 BFGS: 294 17:21:32 -126.814833 0.240541 BFGS: 295 17:21:32 -126.818603 0.255152 BFGS: 296 17:21:32 -126.822060 0.219774 BFGS: 297 17:21:33 -126.825483 0.265596 BFGS: 298 17:21:33 -126.828753 0.198276 BFGS: 299 17:21:33 -126.831876 0.254575 BFGS: 300 17:21:34 -126.835221 0.223926 BFGS: 301 17:21:34 -126.838661 0.211083 BFGS: 302 17:21:35 -126.842434 0.223227 BFGS: 303 17:21:35 -126.846219 0.079556 BFGS: 304 17:21:36 -126.849942 0.144561 BFGS: 305 17:21:36 -126.853659 0.191253 BFGS: 306 17:21:36 -126.857967 0.114701 BFGS: 307 17:21:37 -126.859417 0.173126 BFGS: 308 17:21:37 -126.861543 0.095244 BFGS: 309 17:21:37 -126.862920 0.037368 BFGS: 310 17:21:38 -126.864145 0.082204 BFGS: 311 17:21:38 -126.865499 0.092407 BFGS: 312 17:21:38 -126.866744 0.091519 BFGS: 313 17:21:39 -126.867821 0.087788 BFGS: 314 17:21:39 -126.868742 0.083682 BFGS: 315 17:21:39 -126.869546 0.082782 BFGS: 316 17:21:40 -126.870280 0.079793 BFGS: 317 17:21:40 -126.870944 0.080490 BFGS: 318 17:21:40 -126.871580 0.075552 BFGS: 319 17:21:41 -126.872154 0.080933 BFGS: 320 17:21:41 -126.872744 0.065737 BFGS: 321 17:21:41 -126.873228 0.085239 BFGS: 322 17:21:41 -126.873764 0.070392 BFGS: 323 17:21:42 -126.874244 0.078236 BFGS: 324 17:21:42 -126.874749 0.072551 BFGS: 325 17:21:42 -126.875243 0.074808 BFGS: 326 17:21:42 -126.875753 0.069539 BFGS: 327 17:21:42 -126.876261 0.070450 BFGS: 328 17:21:42 -126.876789 0.062444 BFGS: 329 17:21:43 -126.877309 0.065235 BFGS: 330 17:21:43 -126.877862 0.052970 BFGS: 331 17:21:43 -126.878370 0.062655 BFGS: 332 17:21:43 -126.878939 0.046956 BFGS: 333 17:21:43 -126.879422 0.054622 BFGS: 334 17:21:43 -126.879986 0.040053 BFGS: 335 17:21:44 -126.880441 0.044601 BFGS: 336 17:21:44 -126.880914 0.060277 BFGS: 337 17:21:44 -126.881098 0.038137 BFGS: 338 17:21:45 -126.881341 0.022520 BFGS: 339 17:21:45 -126.881808 0.032169 BFGS: 340 17:21:45 -126.882267 0.039982 BFGS: 341 17:21:45 -126.882982 0.051743 BFGS: 342 17:21:46 -126.883602 0.064452 BFGS: 343 17:21:46 -126.884140 0.071595 BFGS: 344 17:21:46 -126.884658 0.078573 BFGS: 345 17:21:47 -126.885159 0.082345 BFGS: 346 17:21:47 -126.885650 0.088239 BFGS: 347 17:21:47 -126.886117 0.089561 BFGS: 348 17:21:48 -126.886585 0.096054 BFGS: 349 17:21:48 -126.887029 0.093736 BFGS: 350 17:21:48 -126.887498 0.102432 BFGS: 351 17:21:49 -126.887941 0.096006 BFGS: 352 17:21:49 -126.888435 0.103923 BFGS: 353 17:21:49 -126.888926 0.098065 BFGS: 354 17:21:50 -126.889475 0.100261 BFGS: 355 17:21:50 -126.890058 0.095634 BFGS: 356 17:21:50 -126.890698 0.093069 BFGS: 357 17:21:51 -126.891386 0.087367 BFGS: 358 17:21:51 -126.892123 0.081168 BFGS: 359 17:21:51 -126.892900 0.073226 BFGS: 360 17:21:52 -126.893705 0.068925 BFGS: 361 17:21:52 -126.894530 0.065099 BFGS: 362 17:21:52 -126.895362 0.061268 BFGS: 363 17:21:52 -126.896198 0.057668 BFGS: 364 17:21:53 -126.897036 0.054373 BFGS: 365 17:21:53 -126.897880 0.051480 BFGS: 366 17:21:53 -126.898732 0.048873 BFGS: 367 17:21:54 -126.899595 0.046604 BFGS: 368 17:21:54 -126.900465 0.044382 BFGS: 369 17:21:54 -126.901350 0.042651 BFGS: 370 17:21:54 -126.902218 0.040413 BFGS: 371 17:21:55 -126.903156 0.048393 BFGS: 372 17:21:55 -126.903876 0.037694 BFGS: 373 17:21:56 -126.904824 0.088483 BFGS: 374 17:21:56 -126.905555 0.081096 BFGS: 375 17:21:57 -126.906422 0.067056 BFGS: 376 17:21:57 -126.907422 0.046717 BFGS: 377 17:21:58 -126.907820 0.017256 BFGS: 378 17:21:58 -126.907934 0.072426 BFGS: 379 17:21:59 -126.908122 0.017035 BFGS: 380 17:21:59 -126.908164 0.011760 BFGS: 381 17:22:00 -126.908201 0.006948 BFGS: 382 17:22:00 -126.908210 0.014761 BFGS: 383 17:22:01 -126.908212 0.015212 BFGS: 384 17:22:01 -126.908211 0.014795 BFGS: 385 17:22:01 -126.908211 0.014874 BFGS: 386 17:22:01 -126.908210 0.015235 BFGS: 387 17:22:02 -126.908210 0.015222 BFGS: 388 17:22:02 -126.908211 0.015138 BFGS: 389 17:22:02 -126.908211 0.015079 BFGS: 390 17:22:03 -126.908212 0.015074 BFGS: 391 17:22:03 -126.908212 0.015240 BFGS: 392 17:22:03 -126.908212 0.015568 BFGS: 393 17:22:03 -126.908211 0.015824 BFGS: 394 17:22:03 -126.908211 0.015920 BFGS: 395 17:22:04 -126.908210 0.015966 BFGS: 396 17:22:04 -126.908210 0.016003 BFGS: 397 17:22:04 -126.908210 0.016018 BFGS: 398 17:22:04 -126.908210 0.016039 BFGS: 399 17:22:05 -126.908210 0.016040 BFGS: 400 17:22:05 -126.908210 0.016041 BFGS: 401 17:22:05 -126.908210 0.016042 BFGS: 402 17:22:06 -126.908210 0.016045 BFGS: 403 17:22:06 -126.908210 0.016049 BFGS: 404 17:22:06 -126.908210 0.016056 BFGS: 405 17:22:06 -126.908210 0.016068 BFGS: 406 17:22:07 -126.908210 0.016086 BFGS: 407 17:22:07 -126.908210 0.016113 BFGS: 408 17:22:07 -126.908211 0.016150 BFGS: 409 17:22:08 -126.908213 0.016192 BFGS: 410 17:22:08 -126.908216 0.016212 BFGS: 411 17:22:08 -126.908224 0.016118 BFGS: 412 17:22:09 -126.908243 0.015630 BFGS: 413 17:22:09 -126.908285 0.013983 BFGS: 414 17:22:09 -126.908364 0.010000 BFGS: 415 17:22:10 -126.908465 0.010716 BFGS: 416 17:22:10 -126.908533 0.005989 BFGS: 417 17:22:10 -126.908548 0.001374 BFGS: 418 17:22:11 -126.908548 0.001122 BFGS: 419 17:22:11 -126.908548 0.000275 BFGS: 420 17:22:11 -126.908548 0.000124 BFGS: 421 17:22:11 -126.908548 0.000053 BFGS: 422 17:22:12 -126.908548 0.000019 BFGS: 423 17:22:12 -126.908548 0.000006 BFGS: 424 17:22:12 -126.908548 0.000001 BFGS: 425 17:22:13 -126.908548 0.000000 BFGS: 426 17:22:13 -126.908548 0.000000 BFGS: 427 17:22:13 -126.908548 0.000000 BFGS: 428 17:22:13 -126.908548 0.000000 Minimization converged after 428 steps. Maximum force component: 3.676581896316898e-09 eV/Angstrom Maximum stress component: 6.026692274027912e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.61970349e-01 2.94774271e-01 3.04451867e-01] [3.80296513e-02 7.05225729e-01 8.04451867e-01] [2.05225729e-01 4.61970349e-01 5.54451867e-01] [7.94774271e-01 5.38029651e-01 5.44518666e-02] [5.38029651e-01 7.94774271e-01 9.45548133e-01] [4.61970349e-01 2.05225729e-01 4.45548133e-01] [2.94774271e-01 9.61970349e-01 6.95548133e-01] [7.05225729e-01 3.80296513e-02 1.95548133e-01] [1.51484126e-01 1.16522262e-01 3.19841283e-01] [8.48515874e-01 8.83477738e-01 8.19841283e-01] [3.83477738e-01 6.51484126e-01 5.69841283e-01] [6.16522262e-01 3.48515874e-01 6.98412833e-02] [3.48515874e-01 6.16522262e-01 9.30158717e-01] [6.51484126e-01 3.83477738e-01 4.30158717e-01] [1.16522262e-01 1.51484126e-01 6.80158717e-01] [8.83477738e-01 8.48515874e-01 1.80158717e-01] [1.18809769e-01 2.88437680e-01 3.47077106e-02] [8.81190231e-01 7.11562320e-01 5.34707711e-01] [2.11562320e-01 6.18809769e-01 2.84707711e-01] [7.88437680e-01 3.81190231e-01 7.84707711e-01] [3.81190231e-01 7.88437680e-01 2.15292289e-01] [6.18809769e-01 2.11562320e-01 7.15292289e-01] [2.88437680e-01 1.18809769e-01 9.65292289e-01] [7.11562320e-01 8.81190231e-01 4.65292289e-01] [2.74249641e-01 2.74249641e-01 3.09537569e-31] [7.25750359e-01 7.25750359e-01 5.00000000e-01] [2.25750359e-01 7.74249641e-01 2.50000000e-01] [7.74249641e-01 2.25750359e-01 7.50000000e-01] [1.13100371e-01 2.71979523e-01 3.45122916e-01] [8.86899629e-01 7.28020477e-01 8.45122916e-01] [2.28020477e-01 6.13100371e-01 5.95122916e-01] [7.71979523e-01 3.86899629e-01 9.51229156e-02] [3.86899629e-01 7.71979523e-01 9.04877084e-01] [6.13100371e-01 2.28020477e-01 4.04877084e-01] [2.71979523e-01 1.13100371e-01 6.54877084e-01] [7.28020477e-01 8.86899629e-01 1.54877084e-01]] cellpar = Cell([[6.23763447755355, 3.2773745519153017e-36, -3.197580608934401e-36], [-2.119431536723647e-35, 6.237634477553527, -1.2492694800236456e-17], [-9.567233314789687e-36, -1.8444145362116655e-17, 9.30431692002904]]) forces = [[ 2.40612371e-09 -1.63733683e-09 6.14668693e-10] [-2.40612371e-09 1.63733683e-09 6.14668693e-10] [ 1.63733683e-09 2.40612371e-09 6.14668693e-10] [-1.63733683e-09 -2.40612371e-09 6.14668693e-10] [-2.40612371e-09 -1.63733683e-09 -6.14668693e-10] [ 2.40612371e-09 1.63733683e-09 -6.14668693e-10] [-1.63733683e-09 2.40612371e-09 -6.14668693e-10] [ 1.63733683e-09 -2.40612371e-09 -6.14668693e-10] [-2.02480181e-09 3.67658190e-09 6.34893775e-10] [ 2.02480181e-09 -3.67658190e-09 6.34893775e-10] [-3.67658190e-09 -2.02480181e-09 6.34893775e-10] [ 3.67658190e-09 2.02480181e-09 6.34893775e-10] [ 2.02480181e-09 3.67658190e-09 -6.34893775e-10] [-2.02480181e-09 -3.67658190e-09 -6.34893775e-10] [ 3.67658190e-09 -2.02480181e-09 -6.34893775e-10] [-3.67658190e-09 2.02480181e-09 -6.34893775e-10] [-3.19467590e-10 8.21930117e-11 1.69968239e-10] [ 3.19467590e-10 -8.21930117e-11 1.69968239e-10] [-8.21930117e-11 -3.19467590e-10 1.69968239e-10] [ 8.21930117e-11 3.19467590e-10 1.69968239e-10] [ 3.19467590e-10 8.21930117e-11 -1.69968239e-10] [-3.19467590e-10 -8.21930117e-11 -1.69968239e-10] [ 8.21930117e-11 -3.19467590e-10 -1.69968239e-10] [-8.21930117e-11 3.19467590e-10 -1.69968239e-10] [ 1.13876923e-10 1.13876923e-10 -2.28071980e-28] [-1.13876923e-10 -1.13876923e-10 1.10634990e-28] [-1.13876923e-10 1.13876923e-10 -2.57431228e-28] [ 1.13876923e-10 -1.13876923e-10 4.33586713e-28] [-5.47117666e-10 -2.11215724e-09 -1.07812471e-09] [ 5.47117666e-10 2.11215724e-09 -1.07812471e-09] [ 2.11215724e-09 -5.47117666e-10 -1.07812471e-09] [-2.11215724e-09 5.47117666e-10 -1.07812471e-09] [ 5.47117666e-10 -2.11215724e-09 1.07812471e-09] [-5.47117666e-10 2.11215724e-09 1.07812471e-09] [-2.11215724e-09 -5.47117666e-10 1.07812471e-09] [ 2.11215724e-09 5.47117666e-10 1.07812471e-09]] stress = [ 6.02669227e-11 6.02669227e-11 -6.08866190e-12 3.47732666e-27 -5.09714848e-33 -8.44115913e-49] energy per atom = -3.496409525235446 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0